Chemical : 9-Octadecen-1-ol, (9Z)-, phosphate, potassium salt
Casrn : 59125-49-4 |
MolName : 9-Octadecen-1-ol, (9Z)-, phosphate, potassium salt |
MolecularFormula : K.K.C18H35O4P |
Smiles : CCCCCCCCC=CCCCCCCCCOP([O-])([O-])=O.[K+].[K+] |
InChI : InChI=1S/C18H37O4P.2K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;;/h9-10H,2-8,11-18H2,1H3,(H2,19,20,21);;/q;2*+1/p-2 |
InChIK : NZPBRWXFHYMECG-UHFFFAOYSA-L |
CanonicalSyTyLFy : f52c7fed5565ec |
TotalMolweight : 424.642 |
Molweight : 346.446 |
MonoisotopicMass : 346.227297 |
CLogP : 1.3297 |
CLogS : -2.989 |
H Acceptors : 4 |
TotalSurfaceArea : 307.49 |
Relative PSA : 0.18075 |
PolarSurfaceArea : 82.23 |
Druglikeness : -48.265 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.91304 |
Molecula Flexibility : 0.58742 |
Molecular Complexity : 0.41291 |
Fragments : 3 |
Non HAtoms : 23 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 17 |
Sp3Atoms : 20 |
Symmetricatoms : 1 |
AcidicOxygens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |